N-(1-ethylsulfonylpiperidin-4-yl)-5-methyl-4-nitrothiophene-2-carboxamide

C13H19N3O5S2 — CID 31835738

IUPACN-(1-ethylsulfonylpiperidin-4-yl)-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCCS(=O)(=O)N1CCC(NC(=O)c2cc([N+](=O)[O-])c(C)s2)CC1
InChIInChI=1S/C13H19N3O5S2/c1-3-23(20,21)15-6-4-10(5-7-15)14-13(17)12-8-11(16(18)19)9(2)22-12/h8,10H,3-7H2,1-2H3,(H,14,17)
InChIKeyAXNBWNXYURAGBZ-UHFFFAOYSA-N
MW361.45 g/mol
LogP1.51
Rot. Bonds5

About N-(1-ethylsulfonylpiperidin-4-yl)-5-methyl-4-nitrothiophene-2-carboxamide

N-(1-ethylsulfonylpiperidin-4-yl)-5-methyl-4-nitrothiophene-2-carboxamide (PubChem CID 31835738) has the molecular formula C13H19N3O5S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is N-(1-ethylsulfonylpiperidin-4-yl)-5-methyl-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-ethylsulfonylpiperidin-4-yl)-5-methyl-4-nitrothiophene-2-carboxamide
PubChem CID31835738
Molecular FormulaC13H19N3O5S2
Molecular Weight361.45 g/mol
Exact Mass361.08
IUPAC NameN-(1-ethylsulfonylpiperidin-4-yl)-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCCS(=O)(=O)N1CCC(NC(=O)c2cc([N+](=O)[O-])c(C)s2)CC1
InChIInChI=1S/C13H19N3O5S2/c1-3-23(20,21)15-6-4-10(5-7-15)14-13(17)12-8-11(16(18)19)9(2)22-12/h8,10H,3-7H2,1-2H3,(H,14,17)
InChIKeyAXNBWNXYURAGBZ-UHFFFAOYSA-N
XLogP1.51
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-nitro-N-pyrrolidin-3-ylthiophene-2-carboxamide;hydrochloride
CID 119452265
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 119457716
N-(1-ethylsulfonylpiperidin-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 31835472
N-(1-ethylsulfonylpiperidin-4-yl)thiophene-2-carboxamide
CID 47150062
2-amino-5-fluoro-3-nitro-N-(1-propylsulfonylpiperidin-4-yl)benzamide
CID 55820931
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-4-ethyl-5-methylthiophene-2-carboxamide
CID 24611592
3,5-ditert-butyl-N-(1-ethylsulfonylpiperidin-4-yl)-4-hydroxybenzamide
CID 112812290
N-(2-cyclopentyl-2-hydroxyethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111425705
N-(2-amino-1-cyclopropylethyl)-5-methyl-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119615656
1-ethylsulfonyl-N-(4-methyl-3-nitrophenyl)piperidine-4-carboxamide
CID 18200116
N-(2-amino-2-methylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119628583
N-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methyl-5-nitrobenzamide
CID 176600549

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfonylpiperidin-4-yl)-5-methyl-4-nitrothiophene-2-carboxamide?
The IUPAC name of N-(1-ethylsulfonylpiperidin-4-yl)-5-methyl-4-nitrothiophene-2-carboxamide (CID 31835738) is N-(1-ethylsulfonylpiperidin-4-yl)-5-methyl-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(1-ethylsulfonylpiperidin-4-yl)-5-methyl-4-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(1-ethylsulfonylpiperidin-4-yl)-5-methyl-4-nitrothiophene-2-carboxamide is CCS(=O)(=O)N1CCC(NC(=O)c2cc([N+](=O)[O-])c(C)s2)CC1.
What is the InChIKey of N-(1-ethylsulfonylpiperidin-4-yl)-5-methyl-4-nitrothiophene-2-carboxamide?
The InChIKey is AXNBWNXYURAGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S2/c1-3-23(20,21)15-6-4-10(5-7-15)14-13(17)12-8-11(16(18)19)9(2)22-12/h8,10H,3-7H2,1-2H3,(H,14,17).
What are the key properties of N-(1-ethylsulfonylpiperidin-4-yl)-5-methyl-4-nitrothiophene-2-carboxamide?
N-(1-ethylsulfonylpiperidin-4-yl)-5-methyl-4-nitrothiophene-2-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpiperidin-4-yl)-5-methyl-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 31835738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).